The Jena Library of Biological Macromolecules - JenaLib

The JenaLib database ("www.fli-leibniz.de/IMAGE.html":http://www.fli-leibniz.de/IMAGE.html) offers value-added information for all Protein Data Bank (PDB) and Nucleic Acid Database (NDB) entries. This includes:
(1) atlas pages and entry lists, (2) PDB sequence information extracted from atomic coordinates, (3) PDB/UniProt sequence alignments that clearly indicate gaps, mutations, numbering irregularities and modified residues, (4) integration of data on single amino acid polymorphisms (SAPs), PROSITE motifs, exon structure and SCOP/CATH/Pfam domains with PDB, GO and taxonomy information, (5) display of these data in the sequence/alignment viewer and in the Jmol-based molecule viewer Jena3D ("jena3d.fli-leibniz.de":http://jena3d.fli-leibniz.de ); in the latter case both for asymmetric and biological units, (6) a QuickSearch option that allows searching for PDB/NDB code, UniProt ID/accession number and other search terms in one input field, (7) a sequence homology search (BLAST) and pattern search options and (8) SCOP/CATH/Pfam tree browsers.

Offering all this information and analysis tools in one place makes JenaLib a unique resource for the dissemination of 3D structural information on biological macromolecules

AISMIG—an interactive server-side molecule image generator

Using a web browser without additional software and generating interactive high quality and high resolution images of bio-molecules is no longer a problem. Interactive visualization of 3D molecule structures by Internet browsers normally is not possible without additional software and the disadvantage of browser-based structure images (e.g. by a Java applet) is their low resolution. Scientists who want to generate 3D molecular images with high quality and high resolution (e.g. for publications or to render a molecule for a poster) therefore require separately installed software that is often not easy to use. The alternative concept is an interactive server-side rendering application that can be interfaced with any web browser. Thus it combines the advantage of the web application with the high-end rendering of a raytracer. This article addresses users who want to generate high quality images from molecular structures and do not have software installed locally for structure visualization. Often people do not have a structure viewer, such as RasMol or Chime (or even Java) installed locally but want to visualize a molecule structure interactively. AISMIG (An Interactive Server-side Molecule Image Generator) is a web service that provides a visualization of molecule structures in such cases. AISMIG-URL:

SuperLigands – a database of ligand structures derived from the Protein Data Bank

BACKGROUND: Currently, the PDB contains approximately 29,000 protein structures comprising over 70,000 experimentally determined three-dimensional structures of over 5,000 different low molecular weight compounds. Information about these PDB ligands can be very helpful in the field of molecular modelling and prediction, particularly for the prediction of protein binding sites and function. DESCRIPTION: Here we present an Internet accessible database delivering PDB ligands in the MDL Mol file format which, in contrast to the PDB format, includes information about bond types. Structural similarity of the compounds can be detected by calculation of Tanimoto coefficients and by three-dimensional superposition. Topological similarity of PDB ligands to known drugs can be assessed via Tanimoto coefficients. CONCLUSION: SuperLigands supplements the set of existing resources of information about small molecules bound to PDB structures. Allowing for three-dimensional comparison of the compounds as a novel feature, this database represents a valuable means of analysis and prediction in the field of biological and medical research

Useful Nucleic Acid Chemistry Web Sites

This appendix provides a listing of selected internet resources found to be of particular value by the CPNC editorial board; it is not intended to be a complete listing of all web resources cited in this manual. In addition to the sites listed here, the Internet Resources sections at the end of selected units suggest specialized sites pertaining to the contents of those units.Peer Reviewedhttps://deepblue.lib.umich.edu/bitstream/2027.42/143755/1/cpnca04a.pd

The SYSTERS Protein Family Database in 2005

The SYSTERS project aims to provide a meaningful partitioning of the whole protein sequence space by a fully automatic procedure. A refined two-step algorithm assigns each protein to a family and a superfamily. The sequence data underlying SYSTERS release 4 now comprise several protein sequence databases derived from completely sequenced genomes (ENSEMBL, TAIR, SGD and GeneDB), in addition to the comprehensive Swiss-Prot/TrEMBL databases. The SYSTERS web server (http://systers.molgen.mpg.de) provides access to 158 153 SYSTERS protein families. To augment the automatically derived results, information from external databases like Pfam and Gene Ontology are added to the web server. Furthermore, users can retrieve pre-processed analyses of families like multiple alignments and phylogenetic trees. New query options comprise a batch retrieval tool for functional inference about families based on automatic keyword extraction from sequence annotations. A new access point, PhyloMatrix, allows the retrieval of phylogenetic profiles of SYSTERS families across organisms with completely sequenced genomes

Representation, searching and discovery of patterns of bases in complex RNA structures

We describe a graph theoretic method designed to perform efficient searches for substructural patterns in nucleic acid structural coordinate databases using a simplified vectorial representation. Two vectors represent each nucleic acid base and the relative positions of bases with respect to one another are described in terms of distances between the defined start and end points of the vectors on each base. These points comprise the nodes and the distances the edges of a graph, and a pattern search can then be performed using a subgraph isomorphism algorithm. The minimal representation was designed to facilitate searches for complex patterns but was first tested on simple, well-characterised arrangements of bases such as base pairs and GNRA-tetraloop receptor interactions. The method performed very well for these interaction types. A survey of side-by-side base interactions, of which the adenosine platform is the best known example, also locates examples of similar base rearrangements that we consider to be important in structural regulation. A number of examples were found, with GU platforms being particularly prevalent. A GC platform in the RNA of the Thermus thermophilus small ribosomal subunit is in an analogous position to an adenosine platform in other species. An unusual GG platform is also observed close to one of the substrate binding sites in Haloarcula marismortui large ribosomal subunit RNA